tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide

C38H50Cl2F3N5O11S2 — CID 87409054

About tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide

tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide (PubChem CID 87409054) has the molecular formula C38H50Cl2F3N5O11S2 and a molecular weight of 944.88 g/mol. Its IUPAC name is tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide
• PubChem CID: 87409054
• Molecular Formula: C38H50Cl2F3N5O11S2
• Molecular Weight: 944.88 g/mol
• Exact Mass: 943.23
• IUPAC Name: tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide
• SMILES: CC(C)(C)OC(=O)N1CCCC1C(CS(=O)(=O)N1CCc2cc(Cl)c(Cl)cc2C1)N(O)C=O.O=CN(O)C(CS(=O)(=O)N1CCc2cc(C(F)(F)F)ccc2C1)[C@H]1CCCO1
• InChI: InChI=1S/C21H29Cl2N3O6S.C17H21F3N2O5S/c1-21(2,3)32-20(28)25-7-4-5-18(25)19(26(29)13-27)12-33(30,31)24-8-6-14-9-16(22)17(23)10-15(14)11-24;18-17(19,20)14-4-3-13-9-21(6-5-12(13)8-14)28(25,26)10-15(22(24)11-23)16-2-1-7-27-16/h9-10,13,18-19,29H,4-8,11-12H2,1-3H3;3-4,8,11,15-16,24H,1-2,5-7,9-10H2/t;15?,16-/m.1/s1
• InChIKey: ATXKZROHDFUSJA-QUWYLASDSA-N
• XLogP: 5.09
• TPSA: 194.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.88
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide?

The IUPAC name of tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide (CID 87409054) is tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide.

What is the SMILES notation for tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide?

The canonical SMILES for tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide is CC(C)(C)OC(=O)N1CCCC1C(CS(=O)(=O)N1CCc2cc(Cl)c(Cl)cc2C1)N(O)C=O.O=CN(O)C(CS(=O)(=O)N1CCc2cc(C(F)(F)F)ccc2C1)[C@H]1CCCO1.

What is the InChIKey of tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide?

The InChIKey is ATXKZROHDFUSJA-QUWYLASDSA-N. The full InChI is InChI=1S/C21H29Cl2N3O6S.C17H21F3N2O5S/c1-21(2,3)32-20(28)25-7-4-5-18(25)19(26(29)13-27)12-33(30,31)24-8-6-14-9-16(22)17(23)10-15(14)11-24;18-17(19,20)14-4-3-13-9-21(6-5-12(13)8-14)28(25,26)10-15(22(24)11-23)16-2-1-7-27-16/h9-10,13,18-19,29H,4-8,11-12H2,1-3H3;3-4,8,11,15-16,24H,1-2,5-7,9-10H2/t;15?,16-/m.1/s1.

What are the key properties of tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide?

tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide has a molecular weight of 944.88 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide is sourced from PubChem (CID 87409054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).